4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid

C23H25N3O3S — CID 11546331

IUPAC4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid
SMILESCOc1ccc2c(c1)nc(SCCCC(=O)O)n2Cc1cn(C)c2cccc(C)c12
InChIInChI=1S/C23H25N3O3S/c1-15-6-4-7-20-22(15)16(13-25(20)2)14-26-19-10-9-17(29-3)12-18(19)24-23(26)30-11-5-8-21(27)28/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,27,28)
InChIKeyDETSQGNXKGMAII-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.85
Rot. Bonds8

About 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid

4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid (PubChem CID 11546331) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid
PubChem CID11546331
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid
SMILESCOc1ccc2c(c1)nc(SCCCC(=O)O)n2Cc1cn(C)c2cccc(C)c12
InChIInChI=1S/C23H25N3O3S/c1-15-6-4-7-20-22(15)16(13-25(20)2)14-26-19-10-9-17(29-3)12-18(19)24-23(26)30-11-5-8-21(27)28/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,27,28)
InChIKeyDETSQGNXKGMAII-UHFFFAOYSA-N
XLogP4.85
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid (CID 11546331) is 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid is COc1ccc2c(c1)nc(SCCCC(=O)O)n2Cc1cn(C)c2cccc(C)c12.
What is the InChIKey of 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid?
The InChIKey is DETSQGNXKGMAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-6-4-7-20-22(15)16(13-25(20)2)14-26-19-10-9-17(29-3)12-18(19)24-23(26)30-11-5-8-21(27)28/h4,6-7,9-10,12-13H,5,8,11,14H2,1-3H3,(H,27,28).
What are the key properties of 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid?
4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid has a molecular weight of 423.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1,4-dimethylindol-3-yl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 11546331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).